β-D-Glucopyranosiduronic acid, (3β,16α)-28-[(O-β-D-glucopyranosyl-(1→3)-O-β-D-xylopyranosyl-(1→3)-O-[β-D-xylopyranosyl-(1→4)]-O-6-deoxy-α-L-mannopyranosyl-(1→2)-α-L-arabinopyranosyl)oxy]-16-hydroxy-28-oxoolean-12-en-3-yl
CAS Registry Number®
CAS Name
β-D-Glucopyranosiduronic acid, (3β,16α)-28-[(O-β-D-glucopyranosyl-(1→3)-O-β-D-xylopyranosyl-(1→3)-O-[β-D-xylopyranosyl-(1→4)]-O-6-deoxy-α-L-mannopyranosyl-(1→2)-α-L-arabinopyranosyl)oxy]-16-hydroxy-28-oxoolean-12-en-3-ylMolecular Formula
C63H100O31Molecular Mass
1353.45Cite this Page
β-D-Glucopyranosiduronic acid, (3β,16α)-28-[(O-β-D-glucopyranosyl-(1→3)-O-β-D-xylopyranosyl-(1→3)-O-[β-D-xylopyranosyl-(1→4)]-O-6-deoxy-α-L-mannopyranosyl-(1→2)-α-L-arabinopyranosyl)oxy]-16-hydroxy-28-oxoolean-12-en-3-yl. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/detail?cas_rn=252979-60-5 (retrieved ) (CAS RN: 252979-60-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Other Names and Identifiers
InChI
InChI=1S/C63H100O31/c1-23-45(89-51-40(75)34(69)26(65)20-83-51)47(91-52-43(78)46(28(67)22-84-52)90-53-41(76)37(72)36(71)29(19-64)87-53)44(79)55(86-23)93-49-35(70)27(66)21-85-56(49)94-57(82)63-16-15-58(2,3)17-25(63)24-9-10-31-60(6)13-12-33(88-54-42(77)38(73)39(74)48(92-54)50(80)81)59(4,5)30(60)11-14-61(31,7)62(24,8)18-32(63)68/h9,23,25-49,51-56,64-79H,10-22H2,1-8H3,(H,80,81)/t23-,25-,26+,27-,28+,29+,30-,31+,32+,33-,34-,35-,36+,37-,38-,39-,40+,41+,42+,43+,44+,45-,46-,47-,48-,49+,51-,52-,53-,54+,55-,56-,60-,61+,62+,63+/m0/s1
InChIKey
InChIKey=FYEQTPKVWSYEIB-YEJLAZRBSA-N
SMILES
C(O[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)CO3)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)CO5)[C@H](C)O2)[C@@H](O)[C@@H](O)CO1)(=O)[C@]67[C@](C=8[C@@](C)(C[C@H]6O)[C@@]9(C)[C@](CC8)([C@]%10(C)[C@@](CC9)(C(C)(C)[C@@H](O[C@@H]%11O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]%11O)CC%10)[H])[H])(CC(C)(C)CC7)[H]
Canonical SMILES
O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OCC(O)C(O)C7OC8OC(C)C(OC9OCC(O)C(O)C9O)C(OC%10OCC(O)C(OC%11OC(CO)C(O)C(O)C%11O)C%10O)C8O)C(O)CC54C)C2(C)C)C(O)C(O)C1O
Other Names for this Substance
- β-D-Glucopyranosiduronic acid, (3β,16α)-28-[(O-β-D-glucopyranosyl-(1→3)-O-β-D-xylopyranosyl-(1→3)-O-[β-D-xylopyranosyl-(1→4)]-O-6-deoxy-α-L-mannopyranosyl-(1→2)-α-L-arabinopyranosyl)oxy]-16-hydroxy-28-oxoolean-12-en-3-yl
- Foetidissimoside B